2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H20F3N5 — CID 109471885

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1cnn(C)c1)NCCC(F)(F)F
InChIInChI=1S/C12H20F3N5/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-10-8-19-20(2)9-10/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyMUGSFOAPMOBREP-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471885) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471885
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1cnn(C)c1)NCCC(F)(F)F
InChIInChI=1S/C12H20F3N5/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-10-8-19-20(2)9-10/h8-9H,3-7H2,1-2H3,(H2,16,17,18)
InChIKeyMUGSFOAPMOBREP-UHFFFAOYSA-N
XLogP1.47
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrimidine-2,4-diamine
CID 151949840
(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 164719045
2-[(3-Iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 165069681
4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 172731525
(1S)-3,3,3-trifluoro-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 28975172
(1R)-3,3,3-trifluoro-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 28975175
3,3,3-Trifluoro-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 43124237
2,2,3,3,3-pentafluoro-N-methyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43485857
3,3,3-trifluoro-N-methyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43485962
N-ethyl-2,2,3,3,3-pentafluoro-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492384
N-ethyl-3,3,3-trifluoro-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492488
2,2,3,3,3-pentafluoro-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497236

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471885) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCc1cnn(C)c1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MUGSFOAPMOBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-10-8-19-20(2)9-10/h8-9H,3-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 291.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).